iterations/neb0_image01_iter241.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
8 {} {0.462563655433 0.259338317542 0.479491780811} O1 1 1
14 {} {0.327244723207 0.249679580517 0.571061411871} Si1 2 1
14 {} {0.596090380577 0.338437033758 0.425871520929} Si2 3 1
8 {} {0.555468871875 0.477713861043 0.349039563312} O2 4 1
8 {} {0.321770053564 0.37072680003 0.681903992995} O3 5 1
14 {} {0.253529932596 0.511868434089 0.73352217635} Si3 6 1
14 {} {0.540483269218 0.641329852788 0.358685680867} Si4 7 1
1 {} {0.331413483341 0.120179348522 0.644581069776} H1 8 1
1 {} {0.208668530458 0.25898575799 0.480794478505} H2 9 1
1 {} {0.663722286009 0.250752127007 0.326975108039} H3 10 1
1 {} {0.683136811497 0.37135409096 0.54247454676} H4 11 1
1 {} {0.106627946808 0.493896227585 0.748465955797} H5 12 1
1 {} {0.321591531395 0.545547130787 0.861712807062} H6 13 1
1 {} {0.406366295394 0.680468546724 0.306909498413} H7 14 1
1 {} {0.648837885371 0.706617709639 0.279666046631} H8 15 1
1 {} {0.552697958902 0.686206119023 0.501588130422} H10 16 1
8 {} {0.270926759013 0.634620443982 0.624275727763} O 17 1
1 {} {0.35894552186 0.674796357718 0.614038386416} H14 18 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {10 10 10 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10 0 0} {0 10 0} {0 0 10}} {{0.1 0 0} {0 0.1 0} {0 0 0.1}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
12 5 0 0
1 0 0 0
2 0 0 0
16 5 0 0
4 1 0 0
3 2 0 0
17 16 0 0
11 5 0 0
7 1 0 0
8 1 0 0
6 3 0 0
5 4 0 0
10 2 0 0
9 2 0 0
@end
@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
0 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 9 2 {0 0 0} 0
@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	IeqJ	int	1
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end